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This is an error that will be corrected; we'll also fix the source of the problem so that it won't appear again. 

Thanks to Tom Womack for bringing this to our attention.

Questions and comments for the wwPDB about data files and formats may also be sent [log in to unmask].

Christine
for the wwPDB




From: Thomas Womack <[log in to unmask]>
Date: March 3, 2010 6:24:38 AM EST
To: [log in to unmask]
Subject: [ccp4bb] _diffrn.detail in PDB sf.cif releases
Reply-To: Thomas Womack <[log in to unmask]>


I notice that a fair number of PDB-deposited sets of structure factors in sf.cif format (fourteen of them in the March 2 2010 release) contain an _diffrn.detail line; this comes to my attention because ccp4-6.1.2's cif2mtz falls over when it encounters such a line and I have to edit the CIF manually to get it to continue.

I have never observed this line to have a value other than '?'; is it known what software produces sf.cif files with this meaningless and problematic line in, and how to make it stop?

http://mmcif.rcsb.org/dictionaries/mmcif_pdbx.dic/Categories/diffrn.html

does not mention _diffrn.detail, although it offers an optional _diffrn.details line, and one example where that was used to describe a data-gathering protocol where exposure increased over time.

Tom